| Compound Information | SONAR Target prediction |
| Name: | LIOTHYRONINE |
| Unique Identifier: | SPE01500778 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | |
| Molecular Weight: | 638.878 g/mol |
| X log p: | 12.907 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 26.3 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 5 |
| Rotatable Bond Count: | 5 |
| Canonical Smiles: | NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |
| Source: | semisynthetic |
| Therapeutics: | thyroid hormone blocker |
| Generic_name: | Levothyroxine |
| Chemical_iupac_name: | 2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]-propanoicacid |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA450221 |
| Kegg_compound_id: | C08212 |
| Drugbank_id: | APRD00235 |
| Melting_point: | 235.5 oC |
| H2o_solubility: | 0.105 mg/mL |
| Logp: | 4.099 |
| Cas_registry_number: | 51-48-9 |
| Drug_category: | Antithyroid Agents; Anticoagulants; ATC:H03AA01 |
| Indication: | For use alone or in combination with antithyroid agents to treat hypothyroidism, goiter, chronic lymphocytic thyroiditis, myxedema coma, and stupor. |
| Pharmacology: | Levothyroxine (T4) is a synthetically prepared levo isomer of thyroxine, the major hormone secreted from the thyroid gland. Thyroxine is released from thyroglobulin by proteolysis and secreted into the blood. Thyroxine is peripherally deiodinated to form triiodothyronine which exerts a broad spectrum of stimulatory effects on cell metabolism. Thyroid hormone increases the metabolic rate of cells of all tissues in the body. In the fetus and newborn, thyroid hormone is important for the growth and development of all tissues including bones and the brain. In adults, thyroid hormone helps to maintain brain function, food metabolism, and body temperature, among other effects. The symptoms of thyroid deficiency relieved by levothyroxine include slow speech, lack of energy, weight gain, hair loss, dry thick skin and unusual sensitivity to cold. |
| Mechanism_of_action: | Levothyroxine acts like the endogenous thyroid hormone thyroxine (T4, a tetra-iodinated tyrosine derivative). In the liver and kidney, T4 is converted to T3, the active metabolite. In order to increase solubility, the thyroid hormones attach to thyroid hormone binding proteins, thyroxin-binding globulin, and thyroxin-binding prealbumin (transthyretin). Transport and binding to thyroid hormone receptors in the cytoplasm and nucleus then takes place. Thus by acting as a replacement for natural thyroxine, symptoms of thyroxine deficiency are relieved. |
| Organisms_affected: | Humans and other mammals |
| Found: 12 active | as graph: single | with analogs | 1 2 3 4 5 6 7 8 9 10 Next >> |
| Species: | 4932 |
| Condition: | BCK1 |
| Replicates: | 2 |
| Raw OD Value: r im | 0.9275±0.0328098 |
| Normalized OD Score: sc h | 0.8646±0.0421788 |
| Z-Score: | -6.9125±2.31003 |
| p-Value: | 0.0000000649082 |
| Z-Factor: | -0.228977 |
| Fitness Defect: | 16.5503 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 29 | 1 2 3 4 5 Next >> |
| 853 | 2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid |
| 861 | 2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid |
| 3933 | 2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate |
| 5819 | (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid |
| 5919 | sodium (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoate |
| 5920 | (2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid |
| internal high similarity DBLink | Rows returned: 2 |
| SPE01500774 | 1.0000 |
| SPE01502047 | 1.0000 |
| active | Cluster 10220 | Additional Members: 6 | Rows returned: 2 |
| SPE01500774 | 0.30188679245283 |
| SPE01502047 | 0.176470588235294 |
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